Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 17:07:06 UTC |
---|
Updated at | 2022-09-11 17:07:06 UTC |
---|
NP-MRD ID | NP0317304 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate |
---|
Description | Methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate is found in Plumeria obtusa. Based on a literature review very few articles have been published on methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate. |
---|
Structure | COC(=O)C1=CCC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(=C1)C(C)O InChI=1S/C22H28O11/c1-9(24)12-7-22(33-20(12)29)6-5-10-11(19(28)30-2)3-4-13(15(10)22)31-21-18(27)17(26)16(25)14(8-23)32-21/h3,5-7,9-10,13-18,21,23-27H,4,8H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylic acid | Generator |
|
---|
Chemical Formula | C22H28O11 |
---|
Average Mass | 468.4550 Da |
---|
Monoisotopic Mass | 468.16316 Da |
---|
IUPAC Name | methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate |
---|
Traditional Name | methyl 4-(1-hydroxyethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1=CCC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(=C1)C(C)O |
---|
InChI Identifier | InChI=1S/C22H28O11/c1-9(24)12-7-22(33-20(12)29)6-5-10-11(19(28)30-2)3-4-13(15(10)22)31-21-18(27)17(26)16(25)14(8-23)32-21/h3,5-7,9-10,13-18,21,23-27H,4,8H2,1-2H3 |
---|
InChI Key | SWQUJDQGKHRBEP-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl glycosides |
---|
Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
---|
Alternative Parents | |
---|
Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Dihydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Polyol
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|